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Compile Data Set for Download or QSAR

Found 362 hits with Last Name = 'gribble' and Initial = 'ad'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222900
PNG
(CHEMBL267062)
Show SMILES O=C1N(CCN2CCC(CC2)c2c[nH]c3ccccc23)CCCc2ccccc12
Show InChI InChI=1S/C25H29N3O/c29-25-21-8-2-1-6-19(21)7-5-13-28(25)17-16-27-14-11-20(12-15-27)23-18-26-24-10-4-3-9-22(23)24/h1-4,6,8-10,18,20,26H,5,7,11-17H2
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0.407n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217828
PNG
(CHEMBL413707)
Show SMILES Fc1ccc(OC2CCN(CC[C@H]3CCCN3S(=O)(=O)c3ccc4cc[nH]c4c3)CC2)cc1
Show InChI InChI=1S/C25H30FN3O3S/c26-20-4-6-22(7-5-20)32-23-11-16-28(17-12-23)15-10-21-2-1-14-29(21)33(30,31)24-8-3-19-9-13-27-25(19)18-24/h3-9,13,18,21,23,27H,1-2,10-12,14-17H2/t21-/m1/s1
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222781
PNG
(CHEMBL9951)
Show SMILES Fc1ccc2n(ccc2c1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H28FN3O/c26-21-7-8-24-20(18-21)9-15-29(24)22-10-13-27(14-11-22)16-17-28-12-3-5-19-4-1-2-6-23(19)25(28)30/h1-2,4,6-9,15,18,22H,3,5,10-14,16-17H2
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0.562n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19808
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H44N4O7/c1-22(2)16-26(35-32(41)43-20-24-12-8-6-9-13-24)30(39)34-27-18-37(19-29(27)38)31(40)28(17-23(3)4)36(5)33(42)44-21-25-14-10-7-11-15-25/h6-15,22-23,26-28H,16-21H2,1-5H3,(H,34,39)(H,35,41)/t26-,27?,28-/m0/s1
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0.600 -52.1n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217831
PNG
(CHEMBL430706)
Show SMILES O=S(=O)(N1CCC[C@@H]1CCN1CCC(CC1)c1c[nH]c2ccccc12)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C27H32N4O2S/c32-34(33,23-8-7-21-9-13-28-27(21)18-23)31-14-3-4-22(31)12-17-30-15-10-20(11-16-30)25-19-29-26-6-2-1-5-24(25)26/h1-2,5-9,13,18-20,22,28-29H,3-4,10-12,14-17H2/t22-/m1/s1
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0.676n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217829
PNG
(CHEMBL115262)
Show SMILES Oc1nc2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
Show InChI InChI=1S/C26H31N5O3S/c32-26-28-23-5-1-2-6-25(23)31(26)21-11-16-29(17-12-21)15-10-20-4-3-14-30(20)35(33,34)22-8-7-19-9-13-27-24(19)18-22/h1-2,5-9,13,18,20-21,27H,3-4,10-12,14-17H2,(H,28,32)/t20-/m1/s1
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0.708n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217832
PNG
(CHEMBL116292)
Show SMILES Clc1ccc(cc1)C(=O)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
Show InChI InChI=1S/C26H30ClN3O3S/c27-22-6-3-20(4-7-22)26(31)21-10-15-29(16-11-21)17-12-23-2-1-14-30(23)34(32,33)24-8-5-19-9-13-28-25(19)18-24/h3-9,13,18,21,23,28H,1-2,10-12,14-17H2/t23-/m1/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217835
PNG
(CHEMBL114345)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
Show InChI InChI=1S/C26H30FN3O3S/c27-22-6-3-20(4-7-22)26(31)21-10-15-29(16-11-21)17-12-23-2-1-14-30(23)34(32,33)24-8-5-19-9-13-28-25(19)18-24/h3-9,13,18,21,23,28H,1-2,10-12,14-17H2/t23-/m1/s1
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0.832n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50217831
PNG
(CHEMBL430706)
Show SMILES O=S(=O)(N1CCC[C@@H]1CCN1CCC(CC1)c1c[nH]c2ccccc12)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C27H32N4O2S/c32-34(33,23-8-7-21-9-13-28-27(21)18-23)31-14-3-4-22(31)12-17-30-15-10-20(11-16-30)25-19-29-26-6-2-1-5-24(25)26/h1-2,5-9,13,18-20,22,28-29H,3-4,10-12,14-17H2/t22-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity towards Alpha-1B adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50098551
PNG
((R)-3-(2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolid...)
Show SMILES CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
Show InChI InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19813
PNG
(benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(qui...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1
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1.60 -49.7n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50222900
PNG
(CHEMBL267062)
Show SMILES O=C1N(CCN2CCC(CC2)c2c[nH]c3ccccc23)CCCc2ccccc12
Show InChI InChI=1S/C25H29N3O/c29-25-21-8-2-1-6-19(21)7-5-13-28(25)17-16-27-14-11-20(12-15-27)23-18-26-24-10-4-3-9-22(23)24/h1-4,6,8-10,18,20,26H,5,7,11-17H2
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1.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222777
PNG
(CHEMBL9616)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C24H27FN2O2/c25-21-9-7-19(8-10-21)23(28)20-11-14-26(15-12-20)16-17-27-13-3-5-18-4-1-2-6-22(18)24(27)29/h1-2,4,6-10,20H,3,5,11-17H2
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1.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217825
PNG
(CHEMBL323778)
Show SMILES O=c1oc2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
Show InChI InChI=1S/C26H30N4O4S/c31-26-30(24-5-1-2-6-25(24)34-26)21-11-16-28(17-12-21)15-10-20-4-3-14-29(20)35(32,33)22-8-7-19-9-13-27-23(19)18-22/h1-2,5-9,13,18,20-21,27H,3-4,10-12,14-17H2/t20-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19811
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/m0/s1
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1.90 -49.3n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50130261
PNG
(6-(2-{2-[4-(4-Chloro-phenoxy)-piperidin-1-yl]-ethy...)
Show SMILES Clc1ccc(OC2CCN(CC[C@H]3CCCN3S(=O)(=O)c3ccc4cc[nH]c4c3)CC2)cc1
Show InChI InChI=1S/C25H30ClN3O3S/c26-20-4-6-22(7-5-20)32-23-11-16-28(17-12-23)15-10-21-2-1-14-29(21)33(30,31)24-8-3-19-9-13-27-25(19)18-24/h3-9,13,18,21,23,27H,1-2,10-12,14-17H2/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity in 5-hydroxytryptamine 7 receptor (using human cloned receptors in HEK 293 and [3H]5-CT as a radioligand...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222899
PNG
(CHEMBL9347)
Show SMILES Fc1ccc2n(nnc2c1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H26FN5O/c24-18-7-8-22-21(16-18)25-26-29(22)19-9-12-27(13-10-19)14-15-28-11-3-5-17-4-1-2-6-20(17)23(28)30/h1-2,4,6-8,16,19H,3,5,9-15H2
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50125260
PNG
(2-{2-[4-(5-Fluoro-2-oxo-2,3-dihydro-benzoimidazol-...)
Show SMILES Fc1ccc2n(C3CCN(CCN4CCCc5ccccc5C4=O)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C24H27FN4O2/c25-18-7-8-22-21(16-18)26-24(31)29(22)19-9-12-27(13-10-19)14-15-28-11-3-5-17-4-1-2-6-20(17)23(28)30/h1-2,4,6-8,16,19H,3,5,9-15H2,(H,26,31)
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2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1
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2.30 -48.8n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50130297
PNG
(6-{(R)-2-[2-(4-Methyl-piperidin-1-yl)-ethyl]-pyrro...)
Show SMILES CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
Show InChI InChI=1S/C20H29N3O2S/c1-16-7-12-22(13-8-16)14-9-18-3-2-11-23(18)26(24,25)19-5-4-17-6-10-21-20(17)15-19/h4-6,10,15-16,18,21H,2-3,7-9,11-14H2,1H3/t18-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222780
PNG
(CHEMBL275343)
Show SMILES Clc1ccc(cc1)C(=O)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C24H27ClN2O2/c25-21-9-7-19(8-10-21)23(28)20-11-14-26(15-12-20)16-17-27-13-3-5-18-4-1-2-6-22(18)24(27)29/h1-2,4,6-10,20H,3,5,11-17H2
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
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2.60 -48.5n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222894
PNG
(CHEMBL9952)
Show SMILES O=C1N(CCN2CCC(CC2)n2ccc3ccccc23)CCCc2ccccc12
Show InChI InChI=1S/C25H29N3O/c29-25-23-9-3-1-6-20(23)8-5-14-27(25)19-18-26-15-12-22(13-16-26)28-17-11-21-7-2-4-10-24(21)28/h1-4,6-7,9-11,17,22H,5,8,12-16,18-19H2
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2.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(HUMAN)
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 1F receptor was determined


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222778
PNG
(CHEMBL275451)
Show SMILES Fc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1
Show InChI InChI=1S/C23H27FN2O2/c24-19-7-9-20(10-8-19)28-21-11-14-25(15-12-21)16-17-26-13-3-5-18-4-1-2-6-22(18)23(26)27/h1-2,4,6-10,21H,3,5,11-17H2
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4.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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6.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 1E receptor was determined


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217833
PNG
(CHEMBL331803)
Show SMILES O=S(=O)(N1CCC[C@@H]1CCN1CCC(CC1)c1cc2ccccc2[nH]1)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C27H32N4O2S/c32-34(33,24-8-7-20-9-13-28-26(20)19-24)31-14-3-5-23(31)12-17-30-15-10-21(11-16-30)27-18-22-4-1-2-6-25(22)29-27/h1-2,4,6-9,13,18-19,21,23,28-29H,3,5,10-12,14-17H2/t23-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217827
PNG
(CHEMBL112876)
Show SMILES CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]cnc3c2)CC1
Show InChI InChI=1S/C19H28N4O2S/c1-15-6-10-22(11-7-15)12-8-16-3-2-9-23(16)26(24,25)17-4-5-18-19(13-17)21-14-20-18/h4-5,13-16H,2-3,6-12H2,1H3,(H,20,21)/t16-/m1/s1
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6.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50217837
PNG
(CHEMBL111922)
Show SMILES CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3c[nH]nc3c2)CC1
Show InChI InChI=1S/C19H28N4O2S/c1-15-6-10-22(11-7-15)12-8-17-3-2-9-23(17)26(24,25)18-5-4-16-14-20-21-19(16)13-18/h4-5,13-15,17H,2-3,6-12H2,1H3,(H,20,21)/t17-/m1/s1
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6.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline, New Frontiers Science Park, Harlow, Essex, UK. ian_t_forbes@gsk.com

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222897
PNG
(CHEMBL9446)
Show SMILES Fc1ccc2N(C3CCN(CCN4CCCc5ccccc5C4=O)CC3)C(=O)Cc2c1
Show InChI InChI=1S/C25H28FN3O2/c26-20-7-8-23-19(16-20)17-24(30)29(23)21-9-12-27(13-10-21)14-15-28-11-3-5-18-4-1-2-6-22(18)25(28)31/h1-2,4,6-8,16,21H,3,5,9-15,17H2
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6.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50222781
PNG
(CHEMBL9951)
Show SMILES Fc1ccc2n(ccc2c1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H28FN3O/c26-21-7-8-24-20(18-21)9-15-29(24)22-10-13-27(14-11-22)16-17-28-12-3-5-19-4-1-2-6-23(19)25(28)30/h1-2,4,6-9,15,18,22H,3,5,10-14,16-17H2
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6.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096393
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-/m0/s1
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7n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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7.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Dopamine receptor D3 was determined


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
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8n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19815
PNG
((2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-12(2)9-15(19(24)21-14-7-8-26-11-16(14)23)22-20(25)18-10-13-5-3-4-6-17(13)27-18/h3-6,10,12,14-15H,7-9,11H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-/m0/s1
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8n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222782
PNG
(CHEMBL9770)
Show SMILES Cc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1
Show InChI InChI=1S/C24H30N2O2/c1-19-8-10-21(11-9-19)28-22-12-15-25(16-13-22)17-18-26-14-4-6-20-5-2-3-7-23(20)24(26)27/h2-3,5,7-11,22H,4,6,12-18H2,1H3
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9.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222893
PNG
(CHEMBL9250)
Show SMILES Fc1ccc2n(C3CCN(CCN4CCCc5ccccc5C4=O)CC3)c(=O)oc2c1
Show InChI InChI=1S/C24H26FN3O3/c25-18-7-8-21-22(16-18)31-24(30)28(21)19-9-12-26(13-10-19)14-15-27-11-3-5-17-4-1-2-6-20(17)23(27)29/h1-2,4,6-8,16,19H,3,5,9-15H2
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9.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222784
PNG
(CHEMBL273872)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C24H28N4O2/c29-23-20-8-2-1-6-18(20)7-5-13-27(23)17-16-26-14-11-19(12-15-26)28-22-10-4-3-9-21(22)25-24(28)30/h1-4,6,8-10,19H,5,7,11-17H2,(H,25,30)
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (human))
BDBM50096392
PNG
((S)-2-[2-(3,4-Dimethoxy-phenyl)-acetylamino]-4-met...)
Show SMILES COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC2CCOCC2=O)cc1OC
Show InChI InChI=1S/C21H30N2O6/c1-13(2)9-16(21(26)23-15-7-8-29-12-17(15)24)22-20(25)11-14-5-6-18(27-3)19(10-14)28-4/h5-6,10,13,15-16H,7-9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t15?,16-/m0/s1
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222890
PNG
(CHEMBL9840)
Show SMILES COc1ccccc1C1CCN(CC2CCc3ccccc3C(=O)C2)CC1
Show InChI InChI=1S/C24H29NO2/c1-27-24-9-5-4-8-22(24)20-12-14-25(15-13-20)17-18-10-11-19-6-2-3-7-21(19)23(26)16-18/h2-9,18,20H,10-17H2,1H3
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222779
PNG
(CHEMBL269400)
Show SMILES Cc1ccccc1OC1CCN(CCC2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H31NO2/c1-19-7-2-5-12-24(19)28-22-14-17-26(18-15-22)16-13-21-10-6-9-20-8-3-4-11-23(20)25(21)27/h2-5,7-8,11-12,21-22H,6,9-10,13-18H2,1H3
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096383
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14?/m0/s1
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11n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096383
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14?/m0/s1
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11n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19815
PNG
((2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-12(2)9-15(19(24)21-14-7-8-26-11-16(14)23)22-20(25)18-10-13-5-3-4-6-17(13)27-18/h3-6,10,12,14-15H,7-9,11H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-/m0/s1
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11 -45.0n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222889
PNG
(CHEMBL429202)
Show SMILES Clc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1
Show InChI InChI=1S/C23H27ClN2O2/c24-19-7-9-20(10-8-19)28-21-11-14-25(15-12-21)16-17-26-13-3-5-18-4-1-2-6-22(18)23(26)27/h1-2,4,6-10,21H,3,5,11-17H2
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12n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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13n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 1B receptor was determined


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096397
PNG
(CHEMBL293694 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1COCC1=O
Show InChI InChI=1S/C21H24N2O4/c1-13(2)9-17(21(26)23-18-11-27-12-19(18)24)22-20(25)16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
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14n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (human))
BDBM50222896
PNG
(CHEMBL275475)
Show SMILES O=C1N(CCN2CCC(CC2)n2nnc3ccccc23)CCCc2ccccc12
Show InChI InChI=1S/C23H27N5O/c29-23-20-8-2-1-6-18(20)7-5-13-27(23)17-16-26-14-11-19(12-15-26)28-22-10-4-3-9-21(22)24-25-28/h1-4,6,8-10,19H,5,7,11-17H2
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14n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096396
PNG
(CHEMBL292937 | Quinoline-2-carboxylic acid [(S)-3-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1COCC1=O
Show InChI InChI=1S/C20H23N3O4/c1-12(2)9-16(20(26)23-17-10-27-11-18(17)24)22-19(25)15-8-7-13-5-3-4-6-14(13)21-15/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096371
PNG
(4-tert-Butyl-N-[(S)-3-methyl-1-(4-oxo-tetrahydro-f...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)NC1COCC1=O
Show InChI InChI=1S/C21H30N2O4/c1-13(2)10-16(20(26)23-17-11-27-12-18(17)24)22-19(25)14-6-8-15(9-7-14)21(3,4)5/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,25)(H,23,26)/t16-,17?/m0/s1
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15n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
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